src/primitives/Bond.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */

/**
 * @file Bond.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */ 


#ifndef PRIMITIVES_BOND_HPP
#define PRIMITIVES_BOND_HPP

namespace oopse {

class Bond {
    public:
        Bond(Atom* atom1, Atom* atom2, BondType* bt);

        void calcForce() {
            double len;
            double totalForce;
            Vector3d r12;
            Vector3d force;

            r12 = atom2->getPos() - atom1->getPos();
            len = r12.length();            
            bondType_->calcForce(len, totalForce, potential);

            force = r12 * (-totalForce / len);
            
            atom1->addFrc(force);
            atom1->addFrc(-force);
       }
        
        double getPotential() {
            return potential;
        }

    private:
        BondType* bondType_; /**< bond type */
        Atom* atom1;
        Atom* atom2;
        double potential;
};    


} //end namespace oopse
#endif //PRIMITIVES_BOND_HPP
Revision:	1694
Committed:	Mon Nov 1 21:40:42 2004 UTC (19 years, 9 months ago) by tim
File size:	2096 byte(s)
Log Message:	add initial version of Bond, Bend and Torsion.
#	User	Rev	Content
1	tim	1694	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25
26			/**
27			* @file Bond.hpp
28			* @author tlin
29			* @date 11/01/2004
30			* @version 1.0
31			*/
32
33
34			#ifndef PRIMITIVES_BOND_HPP
35			#define PRIMITIVES_BOND_HPP
36
37			namespace oopse {
38
39			class Bond {
40			public:
41			Bond(Atom* atom1, Atom* atom2, BondType* bt);
42
43			void calcForce() {
44			double len;
45			double totalForce;
46			Vector3d r12;
47			Vector3d force;
48
49			r12 = atom2->getPos() - atom1->getPos();
50			len = r12.length();
51			bondType_->calcForce(len, totalForce, potential);
52
53			force = r12 * (-totalForce / len);
54
55			atom1->addFrc(force);
56			atom1->addFrc(-force);
57			}
58
59			double getPotential() {
60			return potential;
61			}
62
63			private:
64			BondType* bondType_; /*< bond type /
65			Atom* atom1;
66			Atom* atom2;
67			double potential;
68			};
69
70
71
72			} //end namespace oopse
73			#endif //PRIMITIVES_BOND_HPP